============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 7 0.840 -5.697 16.714 -2.233 -99.200 -91.000 PHE 8 1.000 -8.239 12.686 -9.737 -99.200 -91.000 TRP 23 1.040 -14.943 7.046 -13.971 -99.200 -91.000 TRP6 23 1.020 -15.582 5.574 -15.748 -99.200 -91.000 TYR 27 0.840 -9.367 4.141 -16.736 -99.200 -91.000 TRP 32 1.040 -0.445 6.308 -10.343 -99.200 -91.000 TRP6 32 1.020 -0.186 8.447 -11.386 -99.200 -91.000 TYR 35 0.840 -4.715 10.492 -0.605 -99.200 -91.000 HIS 42 0.900 -24.278 19.264 1.703 -99.200 -91.000 HIS 95 0.900 7.900 16.074 -4.493 -99.200 -91.000 HIS 100 0.900 -4.054 23.470 -14.727 -99.200 -91.000 TRP 101 1.040 -8.184 17.267 -16.991 -99.200 -91.000 TRP6 101 1.020 -7.303 16.784 -19.171 -99.200 -91.000 PHE 103 1.000 -14.214 16.469 -16.955 -99.200 -91.000 TRP 117 1.040 -29.175 8.778 -15.261 -99.200 -91.000 TRP6 117 1.020 -28.455 7.889 -13.157 -99.200 -91.000 PHE 119 1.000 -23.709 18.529 -17.507 -99.200 -91.000 PHE 120 1.000 -26.913 12.982 -11.891 -99.200 -91.000 PHE 134 1.000 -2.683 11.377 -15.381 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z2dA12 MET 1 HA 0.02 -0.16 0.20 -0.75 4.52 3.84 1z2dA12 MET 1 HB2 0.02 -0.01 -0.01 -0.04 2.15 2.11 1z2dA12 MET 1 HB3 0.01 0.07 -0.04 -0.04 2.03 2.04 1z2dA12 MET 1 HG2 0.02 -0.04 0.04 -0.04 2.63 2.60 1z2dA12 MET 1 HG3 0.02 -0.03 0.03 -0.04 2.56 2.53 1z2dA12 MET 1 HE3 0.01 0.01 -0.00 -0.04 2.10 2.08 1z2dA12 GLU 2 H 0.03 -0.02 0.07 -0.55 8.60 8.12 1z2dA12 GLU 2 HA 0.03 0.06 0.42 -0.75 4.29 4.05 1z2dA12 GLU 2 HB2 0.02 -0.03 0.04 -0.04 2.09 2.08 1z2dA12 GLU 2 HB3 0.03 0.02 -0.05 -0.04 1.99 1.94 1z2dA12 GLU 2 HG2 0.05 -0.02 -0.01 -0.04 2.34 2.32 1z2dA12 GLU 2 HG3 0.06 0.01 0.00 -0.04 2.34 2.38 1z2dA12 ASN 3 H 0.00 0.07 0.12 -0.55 8.53 8.18 1z2dA12 ASN 3 HA -0.03 0.03 0.53 -0.75 4.76 4.53 1z2dA12 ASN 3 HB2 -0.03 0.04 0.02 -0.04 2.88 2.87 1z2dA12 ASN 3 HB3 -0.05 0.19 0.10 -0.04 2.79 3.00 1z2dA12 ASN 3 HD21 -0.24 0.51 0.12 -0.04 7.03 7.38 1z2dA12 ASN 3 HD22 -0.23 -0.12 -0.05 -0.04 7.74 7.31 1z2dA12 LYS 4 H -0.07 0.40 0.37 -0.55 8.42 8.56 1z2dA12 LYS 4 HA -0.07 0.14 0.54 -0.75 4.32 4.18 1z2dA12 LYS 4 HB2 -0.22 -0.04 0.26 -0.04 1.87 1.82 1z2dA12 LYS 4 HB3 -0.25 0.09 0.00 -0.04 1.79 1.60 1z2dA12 LYS 4 HG2 -0.57 0.25 0.05 -0.04 1.46 1.16 1z2dA12 LYS 4 HG3 -0.61 -0.07 -0.11 -0.04 1.46 0.64 1z2dA12 LYS 4 HD2 -0.66 -0.01 -0.02 -0.04 1.69 0.96 1z2dA12 LYS 4 HD3 -0.57 0.01 -0.05 -0.04 1.68 1.03 1z2dA12 LYS 4 HE2 -2.54 0.04 -0.18 -0.04 2.99 0.27 1z2dA12 LYS 4 HE3 -3.22 -0.04 -0.11 -0.04 2.99 -0.42 1z2dA12 ILE 5 H -0.00 0.23 0.32 -0.55 8.25 8.25 1z2dA12 ILE 5 HA 0.06 0.20 1.07 -0.75 4.18 4.75 1z2dA12 ILE 5 HB 0.06 -0.00 0.07 -0.04 1.89 1.98 1z2dA12 ILE 5 HG12 0.05 0.05 -0.23 -0.04 1.49 1.31 1z2dA12 ILE 5 HG13 0.04 -0.02 -0.32 -0.04 1.21 0.86 1z2dA12 ILE 5 HG23 0.10 0.00 -0.19 -0.04 0.93 0.81 1z2dA12 ILE 5 HD13 0.12 0.01 -0.14 -0.04 0.88 0.83 1z2dA12 ILE 6 H 0.04 0.74 0.38 -0.55 8.25 8.86 1z2dA12 ILE 6 HA 0.08 0.28 0.91 -0.75 4.18 4.69 1z2dA12 ILE 6 HB 0.34 0.04 -0.11 -0.04 1.89 2.12 1z2dA12 ILE 6 HG12 -0.85 -0.07 -0.29 -0.04 1.49 0.23 1z2dA12 ILE 6 HG13 -0.27 0.03 -0.16 -0.04 1.21 0.77 1z2dA12 ILE 6 HG23 -0.04 0.00 -0.04 -0.04 0.93 0.81 1z2dA12 ILE 6 HD13 -0.49 -0.01 -0.16 -0.04 0.88 0.18 1z2dA12 TYR 7 H 0.00 0.61 0.23 -0.55 8.29 8.58 1z2dA12 TYR 7 HA 0.03 0.20 0.93 -0.75 4.56 4.97 1z2dA12 TYR 7 HB2 0.11 0.03 -0.25 -0.04 3.06 2.91 1z2dA12 TYR 7 HB3 0.03 0.05 0.09 -0.04 2.98 3.10 1z2dA12 TYR 7 HD2 0.16 0.06 -0.17 -0.04 7.15 7.16 1z2dA12 TYR 7 HE2 0.05 0.01 -0.17 -0.04 6.85 6.69 1z2dA12 PHE 8 H 0.03 0.61 0.35 -0.55 8.34 8.78 1z2dA12 PHE 8 HA -0.03 0.15 0.83 -0.75 4.62 4.82 1z2dA12 PHE 8 HB2 -0.04 -0.02 0.22 -0.04 3.15 3.26 1z2dA12 PHE 8 HB3 -0.05 -0.10 0.11 -0.04 3.06 2.98 1z2dA12 PHE 8 HD2 -0.02 0.06 -0.02 -0.04 7.28 7.26 1z2dA12 PHE 8 HE2 -0.14 0.03 -0.13 -0.04 7.38 7.10 1z2dA12 PHE 8 HZ -0.23 0.04 -0.12 -0.04 7.32 6.97 1z2dA12 LEU 9 H 0.12 0.63 0.42 -0.55 8.37 9.00 1z2dA12 LEU 9 HA -0.09 0.16 0.73 -0.75 4.35 4.40 1z2dA12 LEU 9 HB2 -0.12 0.10 -0.38 -0.04 1.64 1.20 1z2dA12 LEU 9 HB3 0.02 -0.00 -0.05 -0.04 1.64 1.56 1z2dA12 LEU 9 HG 0.00 0.21 -0.10 -0.04 1.64 1.70 1z2dA12 LEU 9 HD13 0.03 -0.02 -0.21 -0.04 0.93 0.69 1z2dA12 LEU 9 HD23 -0.08 -0.04 -0.16 -0.04 0.89 0.58 1z2dA12 CYS 10 H -0.00 0.31 0.34 -0.55 8.50 8.60 1z2dA12 CYS 10 HA 0.06 0.13 0.62 -0.75 4.58 4.64 1z2dA12 CYS 10 HB2 0.04 0.07 -0.16 -0.04 2.97 2.88 1z2dA12 CYS 10 HB3 0.02 0.01 0.02 -0.04 2.97 2.97 1z2dA12 THR 11 H 0.04 0.21 0.16 -0.55 8.28 8.13 1z2dA12 THR 11 HA 0.02 0.11 0.48 -0.75 4.39 4.25 1z2dA12 THR 11 HB 0.02 0.07 0.12 -0.04 4.32 4.49 1z2dA12 THR 11 HG23 0.02 0.02 -0.06 -0.04 1.22 1.17 1z2dA12 GLY 12 H 0.02 0.11 -0.49 -0.55 8.43 7.52 1z2dA12 GLY 12 HA2 0.01 0.20 0.42 -0.51 4.01 4.13 1z2dA12 GLY 12 HA3 0.01 0.02 0.29 -0.51 4.01 3.82 1z2dA12 ASN 13 H 0.01 0.84 0.27 -0.55 8.53 9.10 1z2dA12 ASN 13 HA -0.00 0.13 0.28 -0.75 4.76 4.42 1z2dA12 ASN 13 HB2 0.00 0.12 -0.21 -0.04 2.88 2.75 1z2dA12 ASN 13 HB3 0.01 -0.14 0.09 -0.04 2.79 2.72 1z2dA12 ASN 13 HD21 0.00 -0.14 -0.06 -0.04 7.03 6.79 1z2dA12 ASN 13 HD22 0.03 0.11 -0.32 -0.04 7.74 7.52 1z2dA12 SER 14 H 0.02 0.06 -0.07 -0.55 8.46 7.91 1z2dA12 SER 14 HA 0.01 0.24 0.35 -0.75 4.49 4.33 1z2dA12 SER 14 HB2 0.01 0.00 -0.01 -0.04 3.95 3.91 1z2dA12 SER 14 HB3 0.04 0.11 0.13 -0.04 3.93 4.17 1z2dA12 CYS 15 H -0.02 0.12 -0.49 -0.55 8.50 7.56 1z2dA12 CYS 15 HA -0.07 0.20 0.96 -0.75 4.58 4.91 1z2dA12 CYS 15 HB2 -0.10 0.08 0.05 -0.04 2.97 2.96 1z2dA12 CYS 15 HB3 -0.10 0.01 -0.05 -0.04 2.97 2.79 1z2dA12 ARG 16 H -0.03 0.11 0.14 -0.55 8.46 8.12 1z2dA12 ARG 16 HA -0.09 0.10 0.23 -0.75 4.34 3.82 1z2dA12 ARG 16 HB2 -0.00 -0.05 0.16 -0.04 1.90 1.97 1z2dA12 ARG 16 HB3 -0.05 0.09 0.05 -0.04 1.80 1.85 1z2dA12 ARG 16 HG2 0.10 0.21 -0.02 -0.04 1.67 1.91 1z2dA12 ARG 16 HG3 0.02 -0.10 0.09 -0.04 1.67 1.64 1z2dA12 ARG 16 HD2 0.03 -0.15 0.06 -0.04 3.22 3.12 1z2dA12 ARG 16 HD3 0.02 -0.03 0.10 -0.04 3.22 3.27 1z2dA12 SER 17 H -0.04 0.16 -0.01 -0.55 8.46 8.03 1z2dA12 SER 17 HA -0.19 0.11 0.49 -0.75 4.49 4.15 1z2dA12 SER 17 HB2 0.07 0.03 -0.02 -0.04 3.95 4.00 1z2dA12 SER 17 HB3 0.03 -0.04 -0.10 -0.04 3.93 3.77 1z2dA12 GLN 18 H -0.05 0.25 -0.24 -0.55 8.47 7.89 1z2dA12 GLN 18 HA -0.02 0.07 0.41 -0.75 4.36 4.07 1z2dA12 GLN 18 HB2 -0.04 0.07 -0.06 -0.04 2.15 2.07 1z2dA12 GLN 18 HB3 -0.04 0.01 -0.11 -0.04 2.02 1.85 1z2dA12 GLN 18 HG2 -0.01 0.05 -0.25 -0.04 2.40 2.15 1z2dA12 GLN 18 HG3 -0.01 -0.02 -0.18 -0.04 2.39 2.13 1z2dA12 GLN 18 HE21 0.03 -0.19 -0.20 -0.04 6.97 6.56 1z2dA12 GLN 18 HE22 0.04 0.52 -0.14 -0.04 7.69 8.07 1z2dA12 MET 19 H -0.09 0.56 -0.16 -0.55 8.47 8.24 1z2dA12 MET 19 HA -0.05 0.06 0.47 -0.75 4.52 4.24 1z2dA12 MET 19 HB2 -0.09 0.10 0.11 -0.04 2.15 2.23 1z2dA12 MET 19 HB3 0.07 0.01 0.01 -0.04 2.03 2.07 1z2dA12 MET 19 HG2 -0.05 0.05 0.05 -0.04 2.63 2.64 1z2dA12 MET 19 HG3 -0.07 0.03 0.05 -0.04 2.56 2.53 1z2dA12 MET 19 HE3 -0.01 0.02 -0.04 -0.04 2.10 2.03 1z2dA12 ALA 20 H -0.25 0.52 -0.02 -0.55 8.40 8.11 1z2dA12 ALA 20 HA -0.33 0.01 0.30 -0.75 4.34 3.57 1z2dA12 ALA 20 HB3 -0.99 0.02 0.10 -0.04 1.41 0.51 1z2dA12 GLU 21 H -0.31 0.53 -0.30 -0.55 8.60 7.98 1z2dA12 GLU 21 HA 0.03 0.02 0.25 -0.75 4.29 3.84 1z2dA12 GLU 21 HB2 0.10 -0.01 -0.06 -0.04 2.09 2.08 1z2dA12 GLU 21 HB3 -0.02 0.13 0.10 -0.04 1.99 2.16 1z2dA12 GLU 21 HG2 0.04 0.03 -0.26 -0.04 2.34 2.11 1z2dA12 GLU 21 HG3 0.14 0.00 -0.25 -0.04 2.34 2.19 1z2dA12 GLY 22 H -0.08 0.41 -0.21 -0.55 8.43 8.01 1z2dA12 GLY 22 HA2 -0.08 0.04 0.26 -0.51 4.01 3.71 1z2dA12 GLY 22 HA3 -0.15 0.02 0.27 -0.51 4.01 3.64 1z2dA12 TRP 23 H 0.10 0.44 -0.16 -0.55 7.97 7.81 1z2dA12 TRP 23 HA -0.18 0.06 0.48 -0.75 4.62 4.23 1z2dA12 TRP 23 HB2 -0.14 0.06 0.05 -0.04 3.23 3.16 1z2dA12 TRP 23 HB3 0.07 -0.02 -0.02 -0.04 3.23 3.22 1z2dA12 TRP 23 HD1 -0.19 0.12 -0.17 -0.04 7.22 6.93 1z2dA12 TRP 23 HE1 -0.13 -0.13 0.02 -0.04 10.20 9.92 1z2dA12 TRP 23 HE3 -0.04 0.02 0.03 -0.04 7.59 7.55 1z2dA12 TRP 23 HZ2 -0.06 -0.09 -0.21 -0.04 7.44 7.04 1z2dA12 TRP 23 HZ3 0.02 0.03 -0.00 -0.04 7.13 7.13 1z2dA12 TRP 23 HH2 -0.02 0.01 -0.03 -0.04 7.19 7.11 1z2dA12 ALA 24 H 0.06 0.66 -0.08 -0.55 8.40 8.49 1z2dA12 ALA 24 HA 0.17 -0.02 0.32 -0.75 4.34 4.06 1z2dA12 ALA 24 HB3 0.11 0.01 0.03 -0.04 1.41 1.53 1z2dA12 LYS 25 H 0.00 0.56 -0.24 -0.55 8.42 8.19 1z2dA12 LYS 25 HA -0.02 0.02 0.35 -0.75 4.32 3.92 1z2dA12 LYS 25 HB2 -0.04 0.12 0.08 -0.04 1.87 1.99 1z2dA12 LYS 25 HB3 -0.03 -0.04 0.00 -0.04 1.79 1.68 1z2dA12 LYS 25 HG2 0.01 -0.00 0.02 -0.04 1.46 1.44 1z2dA12 LYS 25 HG3 0.02 0.03 0.00 -0.04 1.46 1.47 1z2dA12 LYS 25 HD2 0.00 -0.06 -0.19 -0.04 1.69 1.40 1z2dA12 LYS 25 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.56 1z2dA12 LYS 25 HE2 0.02 -0.01 0.04 -0.04 2.99 3.00 1z2dA12 LYS 25 HE3 0.05 0.06 -0.01 -0.04 2.99 3.05 1z2dA12 GLN 26 H -0.09 0.33 -0.53 -0.55 8.47 7.63 1z2dA12 GLN 26 HA -0.11 0.05 0.61 -0.75 4.36 4.15 1z2dA12 GLN 26 HB2 -0.55 0.05 0.17 -0.04 2.15 1.79 1z2dA12 GLN 26 HB3 -0.30 -0.04 0.01 -0.04 2.02 1.64 1z2dA12 GLN 26 HG2 -0.20 -0.04 -0.00 -0.04 2.40 2.12 1z2dA12 GLN 26 HG3 -0.24 0.16 0.12 -0.04 2.39 2.38 1z2dA12 GLN 26 HE21 -0.41 0.07 0.07 -0.04 6.97 6.66 1z2dA12 GLN 26 HE22 -0.23 -0.04 -0.01 -0.04 7.69 7.37 1z2dA12 TYR 27 H -0.13 0.35 0.05 -0.55 8.29 8.02 1z2dA12 TYR 27 HA 0.02 0.03 0.22 -0.75 4.56 4.08 1z2dA12 TYR 27 HB2 -0.01 -0.02 0.02 -0.04 3.06 3.01 1z2dA12 TYR 27 HB3 0.01 0.02 -0.05 -0.04 2.98 2.92 1z2dA12 TYR 27 HD2 0.05 -0.00 -0.14 -0.04 7.15 7.02 1z2dA12 TYR 27 HE2 0.09 -0.06 0.00 -0.04 6.85 6.84 1z2dA12 LEU 28 H -0.00 0.62 -0.05 -0.55 8.37 8.39 1z2dA12 LEU 28 HA -0.09 0.07 0.42 -0.75 4.35 3.99 1z2dA12 LEU 28 HB2 -0.38 0.07 -0.01 -0.04 1.64 1.28 1z2dA12 LEU 28 HB3 -1.72 -0.03 -0.06 -0.04 1.64 -0.21 1z2dA12 LEU 28 HG -0.19 -0.01 0.04 -0.04 1.64 1.43 1z2dA12 LEU 28 HD13 -0.97 -0.03 -0.12 -0.04 0.93 -0.23 1z2dA12 LEU 28 HD23 -0.29 -0.00 -0.16 -0.04 0.89 0.40 1z2dA12 GLY 29 H 0.00 0.15 -0.15 -0.55 8.43 7.88 1z2dA12 GLY 29 HA2 0.06 0.12 0.31 -0.51 4.01 4.00 1z2dA12 GLY 29 HA3 0.12 0.06 0.46 -0.51 4.01 4.14 1z2dA12 ASP 30 H 0.09 0.13 0.16 -0.55 8.40 8.23 1z2dA12 ASP 30 HA 0.09 0.13 0.27 -0.75 4.63 4.36 1z2dA12 ASP 30 HB2 0.05 -0.06 0.14 -0.04 2.71 2.80 1z2dA12 ASP 30 HB3 0.06 -0.03 0.08 -0.04 2.70 2.77 1z2dA12 GLU 31 H 0.19 0.06 -0.42 -0.55 8.60 7.87 1z2dA12 GLU 31 HA 0.03 0.05 0.42 -0.75 4.29 4.04 1z2dA12 GLU 31 HB2 0.09 -0.06 0.07 -0.04 2.09 2.15 1z2dA12 GLU 31 HB3 0.29 0.17 -0.04 -0.04 1.99 2.37 1z2dA12 GLU 31 HG2 -0.34 -0.03 -0.02 -0.04 2.34 1.91 1z2dA12 GLU 31 HG3 -0.09 -0.03 0.06 -0.04 2.34 2.24 1z2dA12 TRP 32 H 0.38 0.45 -0.49 -0.55 7.97 7.78 1z2dA12 TRP 32 HA -0.01 0.13 0.78 -0.75 4.62 4.77 1z2dA12 TRP 32 HB2 0.03 0.03 -0.18 -0.04 3.23 3.06 1z2dA12 TRP 32 HB3 -0.00 -0.06 -0.21 -0.04 3.23 2.92 1z2dA12 TRP 32 HD1 0.04 0.12 -0.33 -0.04 7.22 7.01 1z2dA12 TRP 32 HE1 0.05 0.10 -0.02 -0.04 10.20 10.29 1z2dA12 TRP 32 HE3 0.04 -0.04 -0.27 -0.04 7.59 7.28 1z2dA12 TRP 32 HZ2 -0.01 0.05 -0.07 -0.04 7.44 7.37 1z2dA12 TRP 32 HZ3 0.22 -0.04 -0.15 -0.04 7.13 7.12 1z2dA12 TRP 32 HH2 0.12 -0.01 -0.12 -0.04 7.19 7.14 1z2dA12 LYS 33 H 0.10 0.56 0.44 -0.55 8.42 8.96 1z2dA12 LYS 33 HA -0.08 0.14 0.82 -0.75 4.32 4.45 1z2dA12 LYS 33 HB2 -0.12 -0.07 0.21 -0.04 1.87 1.84 1z2dA12 LYS 33 HB3 -0.41 -0.04 0.01 -0.04 1.79 1.31 1z2dA12 LYS 33 HG2 0.02 0.08 0.00 -0.04 1.46 1.52 1z2dA12 LYS 33 HG3 0.05 -0.06 0.00 -0.04 1.46 1.42 1z2dA12 LYS 33 HD2 0.02 0.06 -0.00 -0.04 1.69 1.73 1z2dA12 LYS 33 HD3 0.05 0.01 -0.09 -0.04 1.68 1.61 1z2dA12 LYS 33 HE2 0.17 -0.03 -0.03 -0.04 2.99 3.06 1z2dA12 LYS 33 HE3 0.23 -0.02 -0.03 -0.04 2.99 3.12 1z2dA12 VAL 34 H -0.25 0.23 0.11 -0.55 8.24 7.79 1z2dA12 VAL 34 HA -0.12 0.23 0.95 -0.75 4.13 4.44 1z2dA12 VAL 34 HB 0.01 -0.01 0.06 -0.04 2.12 2.13 1z2dA12 VAL 34 HG13 0.19 -0.01 -0.10 -0.04 0.97 1.00 1z2dA12 VAL 34 HG23 -0.00 0.06 -0.36 -0.04 0.95 0.61 1z2dA12 TYR 35 H 0.07 0.56 0.35 -0.55 8.29 8.73 1z2dA12 TYR 35 HA 0.16 0.14 0.66 -0.75 4.56 4.76 1z2dA12 TYR 35 HB2 0.36 -0.02 -0.07 -0.04 3.06 3.29 1z2dA12 TYR 35 HB3 0.17 0.00 0.15 -0.04 2.98 3.27 1z2dA12 TYR 35 HD2 0.08 0.03 -0.10 -0.04 7.15 7.13 1z2dA12 TYR 35 HE2 -0.00 0.02 -0.11 -0.04 6.85 6.72 1z2dA12 SER 36 H 0.28 0.27 0.21 -0.55 8.46 8.68 1z2dA12 SER 36 HA 0.11 0.19 0.92 -0.75 4.49 4.96 1z2dA12 SER 36 HB2 0.06 -0.11 -0.13 -0.04 3.95 3.74 1z2dA12 SER 36 HB3 0.18 0.13 -0.20 -0.04 3.93 4.00 1z2dA12 ALA 37 H -0.18 0.68 0.29 -0.55 8.40 8.65 1z2dA12 ALA 37 HA -0.01 0.21 0.48 -0.75 4.34 4.26 1z2dA12 ALA 37 HB3 -0.15 0.01 -0.19 -0.04 1.41 1.04 1z2dA12 GLY 38 H -0.02 0.31 0.25 -0.55 8.43 8.42 1z2dA12 GLY 38 HA2 -0.02 -0.04 0.70 -0.51 4.01 4.14 1z2dA12 GLY 38 HA3 -0.00 -0.10 0.36 -0.51 4.01 3.76 1z2dA12 ILE 39 H 0.01 0.51 0.29 -0.55 8.25 8.51 1z2dA12 ILE 39 HA 0.02 0.10 0.59 -0.75 4.18 4.13 1z2dA12 ILE 39 HB 0.01 -0.02 0.24 -0.04 1.89 2.09 1z2dA12 ILE 39 HG12 0.02 -0.00 0.06 -0.04 1.49 1.52 1z2dA12 ILE 39 HG13 0.02 0.05 0.10 -0.04 1.21 1.34 1z2dA12 ILE 39 HG23 0.01 0.01 -0.03 -0.04 0.93 0.88 1z2dA12 ILE 39 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 1z2dA12 GLU 40 H 0.01 0.07 -0.15 -0.55 8.60 8.00 1z2dA12 GLU 40 HA 0.02 0.22 0.53 -0.75 4.29 4.30 1z2dA12 GLU 40 HB2 0.03 0.03 0.17 -0.04 2.09 2.28 1z2dA12 GLU 40 HB3 0.02 0.14 -0.04 -0.04 1.99 2.07 1z2dA12 GLU 40 HG2 0.02 0.14 0.06 -0.04 2.34 2.51 1z2dA12 GLU 40 HG3 0.02 -0.18 -0.18 -0.04 2.34 1.97 1z2dA12 ALA 41 H 0.04 0.49 0.18 -0.55 8.40 8.57 1z2dA12 ALA 41 HA 0.04 -0.20 0.58 -0.75 4.34 4.00 1z2dA12 ALA 41 HB3 0.02 0.08 -0.32 -0.04 1.41 1.16 1z2dA12 HIS 42 H 0.09 -0.09 0.18 -0.55 8.41 8.05 1z2dA12 HIS 42 HA 0.00 0.25 0.79 -0.75 4.63 4.92 1z2dA12 HIS 42 HB2 -0.00 0.01 -0.13 -0.04 3.26 3.10 1z2dA12 HIS 42 HB3 -0.01 -0.07 0.02 -0.04 3.20 3.10 1z2dA12 HIS 42 HD2 -0.00 -0.05 -0.16 -0.04 6.97 6.71 1z2dA12 HIS 42 HE1 0.00 0.04 0.01 -0.04 7.75 7.76 1z2dA12 GLY 43 H 0.05 -0.02 0.25 -0.55 8.43 8.16 1z2dA12 GLY 43 HA2 -0.03 0.12 0.29 -0.51 4.01 3.87 1z2dA12 GLY 43 HA3 -0.04 0.21 0.43 -0.51 4.01 4.09 1z2dA12 LEU 44 H -0.01 0.27 0.10 -0.55 8.37 8.18 1z2dA12 LEU 44 HA -0.00 0.08 0.72 -0.75 4.35 4.39 1z2dA12 LEU 44 HB2 -0.00 0.03 0.05 -0.04 1.64 1.68 1z2dA12 LEU 44 HB3 -0.01 0.02 0.17 -0.04 1.64 1.79 1z2dA12 LEU 44 HG -0.02 -0.07 -0.26 -0.04 1.64 1.25 1z2dA12 LEU 44 HD13 -0.01 -0.01 -0.21 -0.04 0.93 0.66 1z2dA12 LEU 44 HD23 -0.01 0.10 -0.08 -0.04 0.89 0.86 1z2dA12 ASN 45 H -0.01 0.48 0.21 -0.55 8.53 8.66 1z2dA12 ASN 45 HA 0.02 0.12 0.26 -0.75 4.76 4.40 1z2dA12 ASN 45 HB2 -0.02 -0.00 -0.01 -0.04 2.88 2.81 1z2dA12 ASN 45 HB3 -0.07 -0.06 0.13 -0.04 2.79 2.75 1z2dA12 ASN 45 HD21 -0.04 -0.05 -0.09 -0.04 7.03 6.81 1z2dA12 ASN 45 HD22 -0.05 0.06 -0.03 -0.04 7.74 7.68 1z2dA12 PRO 46 HA 0.01 0.13 0.40 -0.51 4.44 4.46 1z2dA12 PRO 46 HB2 0.04 -0.00 0.04 -0.04 2.28 2.32 1z2dA12 PRO 46 HB3 0.03 0.08 0.10 -0.04 2.02 2.20 1z2dA12 PRO 46 HG2 0.03 0.06 0.09 -0.04 2.03 2.17 1z2dA12 PRO 46 HG3 0.02 0.13 0.12 -0.04 2.03 2.26 1z2dA12 PRO 46 HD2 0.02 0.02 0.20 -0.04 3.68 3.88 1z2dA12 PRO 46 HD3 0.02 0.27 0.24 -0.04 3.65 4.14 1z2dA12 ASN 47 H -0.07 0.10 -0.31 -0.55 8.53 7.72 1z2dA12 ASN 47 HA -0.03 0.12 0.42 -0.75 4.76 4.51 1z2dA12 ASN 47 HB2 -0.89 0.07 0.03 -0.04 2.88 2.05 1z2dA12 ASN 47 HB3 -0.25 0.01 0.06 -0.04 2.79 2.56 1z2dA12 ASN 47 HD21 -3.23 0.07 -0.14 -0.04 7.03 3.69 1z2dA12 ASN 47 HD22 -0.77 -0.06 -0.16 -0.04 7.74 6.70 1z2dA12 ALA 48 H -0.14 0.23 -0.26 -0.55 8.40 7.68 1z2dA12 ALA 48 HA -0.16 0.04 0.42 -0.75 4.34 3.88 1z2dA12 ALA 48 HB3 -0.09 0.02 0.14 -0.04 1.41 1.44 1z2dA12 VAL 49 H -0.05 0.39 -0.18 -0.55 8.24 7.85 1z2dA12 VAL 49 HA -0.04 0.01 0.34 -0.75 4.13 3.67 1z2dA12 VAL 49 HB 0.00 0.07 0.11 -0.04 2.12 2.26 1z2dA12 VAL 49 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.82 1z2dA12 VAL 49 HG23 -0.02 0.06 -0.19 -0.04 0.95 0.76 1z2dA12 LYS 50 H 0.04 0.64 -0.09 -0.55 8.42 8.45 1z2dA12 LYS 50 HA 0.09 0.04 0.25 -0.75 4.32 3.94 1z2dA12 LYS 50 HB2 0.16 0.04 0.09 -0.04 1.87 2.12 1z2dA12 LYS 50 HB3 0.37 0.00 0.07 -0.04 1.79 2.19 1z2dA12 LYS 50 HG2 0.38 0.01 -0.05 -0.04 1.46 1.76 1z2dA12 LYS 50 HG3 0.14 0.00 0.01 -0.04 1.46 1.58 1z2dA12 LYS 50 HD2 0.14 -0.01 -0.02 -0.04 1.69 1.76 1z2dA12 LYS 50 HD3 0.32 -0.02 -0.04 -0.04 1.68 1.89 1z2dA12 LYS 50 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1z2dA12 LYS 50 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 1z2dA12 ALA 51 H -0.02 0.55 -0.13 -0.55 8.40 8.25 1z2dA12 ALA 51 HA -0.09 0.02 0.33 -0.75 4.34 3.84 1z2dA12 ALA 51 HB3 -0.16 -0.00 0.09 -0.04 1.41 1.30 1z2dA12 MET 52 H -0.07 0.53 -0.12 -0.55 8.47 8.26 1z2dA12 MET 52 HA -0.24 0.02 0.46 -0.75 4.52 4.01 1z2dA12 MET 52 HB2 -0.12 0.07 0.26 -0.04 2.15 2.32 1z2dA12 MET 52 HB3 -0.25 0.04 0.15 -0.04 2.03 1.93 1z2dA12 MET 52 HG2 -0.09 0.04 0.13 -0.04 2.63 2.68 1z2dA12 MET 52 HG3 -0.12 -0.04 0.04 -0.04 2.56 2.39 1z2dA12 MET 52 HE3 -0.60 0.00 0.03 -0.04 2.10 1.48 1z2dA12 LYS 53 H -0.05 0.63 0.00 -0.55 8.42 8.45 1z2dA12 LYS 53 HA -0.08 -0.05 0.13 -0.75 4.32 3.57 1z2dA12 LYS 53 HB2 -0.03 -0.00 0.11 -0.04 1.87 1.91 1z2dA12 LYS 53 HB3 0.02 0.04 0.09 -0.04 1.79 1.90 1z2dA12 LYS 53 HG2 -0.00 0.04 -0.09 -0.04 1.46 1.36 1z2dA12 LYS 53 HG3 -0.03 -0.05 -0.03 -0.04 1.46 1.31 1z2dA12 LYS 53 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.59 1z2dA12 LYS 53 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 1z2dA12 LYS 53 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1z2dA12 LYS 53 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.90 1z2dA12 GLU 54 H 0.04 0.57 -0.27 -0.55 8.60 8.39 1z2dA12 GLU 54 HA 0.05 0.03 0.44 -0.75 4.29 4.06 1z2dA12 GLU 54 HB2 0.15 0.17 0.13 -0.04 2.09 2.50 1z2dA12 GLU 54 HB3 0.17 -0.05 0.04 -0.04 1.99 2.12 1z2dA12 GLU 54 HG2 0.21 0.04 0.01 -0.04 2.34 2.56 1z2dA12 GLU 54 HG3 0.51 -0.09 -0.03 -0.04 2.34 2.68 1z2dA12 VAL 55 H -0.11 0.32 -0.36 -0.55 8.24 7.54 1z2dA12 VAL 55 HA -0.07 0.07 0.66 -0.75 4.13 4.04 1z2dA12 VAL 55 HB -0.50 0.06 0.14 -0.04 2.12 1.78 1z2dA12 VAL 55 HG13 -0.66 -0.02 -0.01 -0.04 0.97 0.24 1z2dA12 VAL 55 HG23 -0.20 0.03 0.06 -0.04 0.95 0.80 1z2dA12 GLY 56 H -0.13 0.15 -0.26 -0.55 8.43 7.64 1z2dA12 GLY 56 HA2 -0.08 0.06 0.28 -0.51 4.01 3.76 1z2dA12 GLY 56 HA3 -0.11 0.14 0.72 -0.51 4.01 4.25 1z2dA12 ILE 57 H -0.23 0.47 0.05 -0.55 8.25 8.00 1z2dA12 ILE 57 HA -0.20 0.17 0.72 -0.75 4.18 4.12 1z2dA12 ILE 57 HB -0.44 -0.05 0.11 -0.04 1.89 1.47 1z2dA12 ILE 57 HG12 -0.38 0.10 -0.21 -0.04 1.49 0.96 1z2dA12 ILE 57 HG13 -0.51 -0.03 -0.29 -0.04 1.21 0.34 1z2dA12 ILE 57 HG23 -0.28 -0.02 -0.20 -0.04 0.93 0.39 1z2dA12 ILE 57 HD13 -1.10 0.01 -0.12 -0.04 0.88 -0.37 1z2dA12 ASP 58 H -0.11 0.32 -0.02 -0.55 8.40 8.05 1z2dA12 ASP 58 HA -0.07 0.06 0.54 -0.75 4.63 4.41 1z2dA12 ASP 58 HB2 -0.05 0.08 0.04 -0.04 2.71 2.74 1z2dA12 ASP 58 HB3 -0.05 0.07 0.19 -0.04 2.70 2.87 1z2dA12 ILE 59 H -0.09 0.43 0.14 -0.55 8.25 8.19 1z2dA12 ILE 59 HA -0.05 0.17 0.56 -0.75 4.18 4.11 1z2dA12 ILE 59 HB -0.05 -0.01 0.09 -0.04 1.89 1.88 1z2dA12 ILE 59 HG12 -0.08 0.11 -0.02 -0.04 1.49 1.47 1z2dA12 ILE 59 HG13 -0.05 -0.04 -0.31 -0.04 1.21 0.78 1z2dA12 ILE 59 HG23 -0.13 0.07 -0.05 -0.04 0.93 0.78 1z2dA12 ILE 59 HD13 -0.06 -0.04 -0.31 -0.04 0.88 0.42 1z2dA12 SER 60 H -0.04 0.08 -0.46 -0.55 8.46 7.50 1z2dA12 SER 60 HA -0.02 0.02 0.25 -0.75 4.49 3.99 1z2dA12 SER 60 HB2 -0.02 0.06 -0.05 -0.04 3.95 3.90 1z2dA12 SER 60 HB3 -0.01 0.03 0.05 -0.04 3.93 3.96 1z2dA12 ASN 61 H -0.02 0.10 -0.47 -0.55 8.53 7.60 1z2dA12 ASN 61 HA -0.00 0.06 0.46 -0.75 4.76 4.53 1z2dA12 ASN 61 HB2 -0.01 -0.03 0.04 -0.04 2.88 2.84 1z2dA12 ASN 61 HB3 -0.01 0.03 -0.01 -0.04 2.79 2.76 1z2dA12 ASN 61 HD21 0.00 -0.02 0.04 -0.04 7.03 7.01 1z2dA12 ASN 61 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 1z2dA12 GLN 62 H -0.01 0.43 -0.27 -0.55 8.47 8.08 1z2dA12 GLN 62 HA 0.03 0.08 0.46 -0.75 4.36 4.17 1z2dA12 GLN 62 HB2 -0.00 0.03 0.02 -0.04 2.15 2.16 1z2dA12 GLN 62 HB3 0.02 -0.06 0.09 -0.04 2.02 2.04 1z2dA12 GLN 62 HG2 0.02 0.04 -0.00 -0.04 2.40 2.42 1z2dA12 GLN 62 HG3 -0.01 -0.04 0.06 -0.04 2.39 2.36 1z2dA12 GLN 62 HE21 -0.00 -0.08 0.00 -0.04 6.97 6.85 1z2dA12 GLN 62 HE22 -0.03 0.36 0.13 -0.04 7.69 8.11 1z2dA12 THR 63 H 0.03 0.28 0.20 -0.55 8.28 8.24 1z2dA12 THR 63 HA 0.01 0.03 0.55 -0.75 4.39 4.22 1z2dA12 THR 63 HB 0.01 0.01 0.03 -0.04 4.32 4.32 1z2dA12 THR 63 HG23 0.00 0.03 -0.07 -0.04 1.22 1.15 1z2dA12 SER 64 H 0.01 0.08 0.03 -0.55 8.46 8.02 1z2dA12 SER 64 HA 0.03 0.22 0.66 -0.75 4.49 4.64 1z2dA12 SER 64 HB2 0.01 -0.08 -0.15 -0.04 3.95 3.68 1z2dA12 SER 64 HB3 0.02 -0.14 -0.06 -0.04 3.93 3.71 1z2dA12 ASP 65 H 0.03 0.23 0.16 -0.55 8.40 8.27 1z2dA12 ASP 65 HA 0.02 0.09 0.58 -0.75 4.63 4.57 1z2dA12 ASP 65 HB2 0.03 0.07 -0.25 -0.04 2.71 2.52 1z2dA12 ASP 65 HB3 0.06 0.06 -0.02 -0.04 2.70 2.76 1z2dA12 ILE 66 H 0.03 0.19 0.10 -0.55 8.25 8.03 1z2dA12 ILE 66 HA 0.02 0.05 0.66 -0.75 4.18 4.15 1z2dA12 ILE 66 HB 0.02 0.21 0.05 -0.04 1.89 2.13 1z2dA12 ILE 66 HG12 0.03 -0.08 0.02 -0.04 1.49 1.42 1z2dA12 ILE 66 HG13 0.03 0.22 -0.15 -0.04 1.21 1.27 1z2dA12 ILE 66 HG23 0.02 -0.03 -0.04 -0.04 0.93 0.84 1z2dA12 ILE 66 HD13 0.02 0.01 0.05 -0.04 0.88 0.92 1z2dA12 ILE 67 H 0.03 0.59 0.24 -0.55 8.25 8.55 1z2dA12 ILE 67 HA 0.10 -0.04 0.28 -0.75 4.18 3.76 1z2dA12 ILE 67 HB 0.01 -0.03 -0.02 -0.04 1.89 1.82 1z2dA12 ILE 67 HG12 0.17 -0.05 -0.32 -0.04 1.49 1.24 1z2dA12 ILE 67 HG13 0.09 -0.02 -0.10 -0.04 1.21 1.14 1z2dA12 ILE 67 HG23 0.04 0.01 0.03 -0.04 0.93 0.97 1z2dA12 ILE 67 HD13 0.07 0.02 -0.13 -0.04 0.88 0.80 1z2dA12 ASP 68 H 0.34 0.18 0.11 -0.55 8.40 8.48 1z2dA12 ASP 68 HA 0.06 0.17 0.87 -0.75 4.63 4.97 1z2dA12 ASP 68 HB2 0.05 0.15 0.02 -0.04 2.71 2.90 1z2dA12 ASP 68 HB3 0.05 -0.02 0.18 -0.04 2.70 2.87 1z2dA12 SER 69 H 0.05 0.27 0.07 -0.55 8.46 8.30 1z2dA12 SER 69 HA 0.07 0.14 0.34 -0.75 4.49 4.28 1z2dA12 SER 69 HB2 0.02 -0.02 0.03 -0.04 3.95 3.94 1z2dA12 SER 69 HB3 0.03 0.23 0.12 -0.04 3.93 4.27 1z2dA12 ASP 70 H -0.01 -0.00 -0.43 -0.55 8.40 7.40 1z2dA12 ASP 70 HA -0.02 0.17 0.40 -0.75 4.63 4.43 1z2dA12 ASP 70 HB2 -0.02 0.00 0.03 -0.04 2.71 2.68 1z2dA12 ASP 70 HB3 -0.05 -0.05 0.03 -0.04 2.70 2.59 1z2dA12 ILE 71 H -0.14 0.12 -0.14 -0.55 8.25 7.54 1z2dA12 ILE 71 HA -0.17 0.12 0.40 -0.75 4.18 3.78 1z2dA12 ILE 71 HB -0.79 0.01 0.08 -0.04 1.89 1.14 1z2dA12 ILE 71 HG12 -0.27 0.06 -0.06 -0.04 1.49 1.18 1z2dA12 ILE 71 HG13 -0.22 -0.10 -0.01 -0.04 1.21 0.84 1z2dA12 ILE 71 HG23 -0.59 0.01 -0.18 -0.04 0.93 0.13 1z2dA12 ILE 71 HD13 -0.47 0.00 -0.04 -0.04 0.88 0.33 1z2dA12 LEU 72 H -0.16 0.36 -0.14 -0.55 8.37 7.88 1z2dA12 LEU 72 HA 0.13 0.01 0.26 -0.75 4.35 4.00 1z2dA12 LEU 72 HB2 0.28 -0.11 -0.03 -0.04 1.64 1.73 1z2dA12 LEU 72 HB3 0.08 0.12 0.08 -0.04 1.64 1.88 1z2dA12 LEU 72 HG 0.11 0.14 -0.21 -0.04 1.64 1.63 1z2dA12 LEU 72 HD13 0.21 -0.03 -0.09 -0.04 0.93 0.97 1z2dA12 LEU 72 HD23 0.09 0.01 -0.21 -0.04 0.89 0.74 1z2dA12 ASN 73 H 0.01 0.42 -0.30 -0.55 8.53 8.11 1z2dA12 ASN 73 HA 0.06 0.11 0.31 -0.75 4.76 4.48 1z2dA12 ASN 73 HB2 0.01 0.03 0.14 -0.04 2.88 3.02 1z2dA12 ASN 73 HB3 0.02 -0.09 0.06 -0.04 2.79 2.74 1z2dA12 ASN 73 HD21 0.03 0.27 0.19 -0.04 7.03 7.48 1z2dA12 ASN 73 HD22 0.04 0.38 0.20 -0.04 7.74 8.31 1z2dA12 ASN 74 H -0.01 0.26 -0.56 -0.55 8.53 7.68 1z2dA12 ASN 74 HA 0.08 0.07 0.70 -0.75 4.76 4.86 1z2dA12 ASN 74 HB2 -0.01 0.02 0.08 -0.04 2.88 2.93 1z2dA12 ASN 74 HB3 0.05 -0.09 -0.04 -0.04 2.79 2.67 1z2dA12 ASN 74 HD21 -0.03 0.45 -0.05 -0.04 7.03 7.35 1z2dA12 ASN 74 HD22 -0.02 -0.13 -0.08 -0.04 7.74 7.48 1z2dA12 ALA 75 H 0.03 0.31 -0.22 -0.55 8.40 7.98 1z2dA12 ALA 75 HA 0.05 -0.12 0.22 -0.75 4.34 3.74 1z2dA12 ALA 75 HB3 0.07 0.03 -0.08 -0.04 1.41 1.39 1z2dA12 ASP 76 H 0.02 0.28 0.41 -0.55 8.40 8.56 1z2dA12 ASP 76 HA -0.22 0.32 0.79 -0.75 4.63 4.76 1z2dA12 ASP 76 HB2 -0.13 -0.10 0.31 -0.04 2.71 2.74 1z2dA12 ASP 76 HB3 -0.02 0.05 0.24 -0.04 2.70 2.93 1z2dA12 LEU 77 H 0.07 0.24 0.13 -0.55 8.37 8.26 1z2dA12 LEU 77 HA 0.04 0.34 0.75 -0.75 4.35 4.73 1z2dA12 LEU 77 HB2 0.19 0.07 -0.26 -0.04 1.64 1.60 1z2dA12 LEU 77 HB3 0.22 -0.06 -0.01 -0.04 1.64 1.75 1z2dA12 LEU 77 HG -0.03 -0.12 -0.59 -0.04 1.64 0.86 1z2dA12 LEU 77 HD13 0.06 0.02 -0.29 -0.04 0.93 0.68 1z2dA12 LEU 77 HD23 0.23 -0.02 -0.20 -0.04 0.89 0.87 1z2dA12 VAL 78 H 0.02 0.60 0.25 -0.55 8.24 8.56 1z2dA12 VAL 78 HA 0.02 0.19 0.92 -0.75 4.13 4.51 1z2dA12 VAL 78 HB 0.05 0.02 0.08 -0.04 2.12 2.23 1z2dA12 VAL 78 HG13 0.07 -0.02 -0.12 -0.04 0.97 0.86 1z2dA12 VAL 78 HG23 0.12 0.02 -0.17 -0.04 0.95 0.88 1z2dA12 VAL 79 H -0.09 0.52 0.17 -0.55 8.24 8.29 1z2dA12 VAL 79 HA -0.01 0.30 0.97 -0.75 4.13 4.63 1z2dA12 VAL 79 HB 0.08 -0.11 0.06 -0.04 2.12 2.12 1z2dA12 VAL 79 HG13 0.40 -0.02 -0.26 -0.04 0.97 1.04 1z2dA12 VAL 79 HG23 -0.25 0.03 -0.30 -0.04 0.95 0.39 1z2dA12 THR 80 H 0.07 0.72 0.21 -0.55 8.28 8.74 1z2dA12 THR 80 HA 0.11 0.19 0.82 -0.75 4.39 4.76 1z2dA12 THR 80 HB 0.11 -0.09 -0.07 -0.04 4.32 4.23 1z2dA12 THR 80 HG23 0.10 0.04 -0.15 -0.04 1.22 1.18 1z2dA12 LEU 81 H 0.18 0.69 0.34 -0.55 8.37 9.04 1z2dA12 LEU 81 HA 0.49 0.05 0.22 -0.75 4.35 4.36 1z2dA12 LEU 81 HB2 0.13 -0.05 0.10 -0.04 1.64 1.78 1z2dA12 LEU 81 HB3 0.15 -0.05 0.09 -0.04 1.64 1.79 1z2dA12 LEU 81 HG 0.24 0.16 0.05 -0.04 1.64 2.06 1z2dA12 LEU 81 HD13 -0.15 -0.02 -0.13 -0.04 0.93 0.59 1z2dA12 LEU 81 HD23 0.04 0.01 -0.06 -0.04 0.89 0.84 1z2dA12 CYS 82 H 0.16 0.23 -0.45 -0.55 8.50 7.89 1z2dA12 CYS 82 HA 0.16 0.14 0.61 -0.75 4.58 4.74 1z2dA12 CYS 82 HB2 0.17 0.27 -0.15 -0.04 2.97 3.22 1z2dA12 CYS 82 HB3 0.10 -0.19 0.06 -0.04 2.97 2.89 1z2dA12 GLY 83 H 0.06 0.24 0.24 -0.55 8.43 8.42 1z2dA12 GLY 83 HA2 -0.01 0.15 0.28 -0.51 4.01 3.92 1z2dA12 GLY 83 HA3 -0.00 0.11 0.35 -0.51 4.01 3.95 1z2dA12 ASP 84 H 0.02 0.07 -0.15 -0.55 8.40 7.79 1z2dA12 ASP 84 HA -0.00 0.15 0.38 -0.75 4.63 4.41 1z2dA12 ASP 84 HB2 0.01 0.03 0.08 -0.04 2.71 2.79 1z2dA12 ASP 84 HB3 0.02 -0.07 0.01 -0.04 2.70 2.63 1z2dA12 ALA 85 H 0.04 0.26 -0.42 -0.55 8.40 7.73 1z2dA12 ALA 85 HA 0.02 0.06 0.42 -0.75 4.34 4.09 1z2dA12 ALA 85 HB3 0.05 -0.03 -0.07 -0.04 1.41 1.32 1z2dA12 ALA 86 H 0.01 0.32 -0.37 -0.55 8.40 7.82 1z2dA12 ALA 86 HA 0.04 0.06 0.11 -0.75 4.34 3.80 1z2dA12 ALA 86 HB3 -0.09 0.03 0.05 -0.04 1.41 1.36 1z2dA12 ASP 87 H -0.00 0.16 -0.58 -0.55 8.40 7.43 1z2dA12 ASP 87 HA -0.01 0.08 0.48 -0.75 4.63 4.43 1z2dA12 ASP 87 HB2 -0.01 -0.01 0.06 -0.04 2.71 2.71 1z2dA12 ASP 87 HB3 0.00 0.04 0.01 -0.04 2.70 2.71 1z2dA12 LYS 88 H 0.02 0.45 -0.30 -0.55 8.42 8.03 1z2dA12 LYS 88 HA 0.02 0.07 0.40 -0.75 4.32 4.06 1z2dA12 LYS 88 HB2 0.02 -0.06 0.07 -0.04 1.87 1.86 1z2dA12 LYS 88 HB3 0.02 0.02 0.18 -0.04 1.79 1.97 1z2dA12 LYS 88 HG2 0.02 -0.09 0.04 -0.04 1.46 1.39 1z2dA12 LYS 88 HG3 0.03 0.02 -0.06 -0.04 1.46 1.41 1z2dA12 LYS 88 HD2 0.02 0.05 -0.03 -0.04 1.69 1.70 1z2dA12 LYS 88 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 1z2dA12 LYS 88 HE2 0.02 0.00 0.07 -0.04 2.99 3.04 1z2dA12 LYS 88 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 1z2dA12 CYS 89 H 0.03 0.46 -0.13 -0.55 8.50 8.32 1z2dA12 CYS 89 HA 0.06 0.11 0.41 -0.75 4.58 4.41 1z2dA12 CYS 89 HB2 0.04 0.06 -0.05 -0.04 2.97 2.99 1z2dA12 CYS 89 HB3 0.06 0.01 -0.09 -0.04 2.97 2.91 1z2dA12 PRO 90 HA 0.03 0.03 0.53 -0.51 4.44 4.52 1z2dA12 PRO 90 HB2 0.03 0.03 0.11 -0.04 2.28 2.40 1z2dA12 PRO 90 HB3 0.03 -0.00 0.08 -0.04 2.02 2.08 1z2dA12 PRO 90 HG2 0.06 0.04 0.07 -0.04 2.03 2.16 1z2dA12 PRO 90 HG3 0.05 -0.02 -0.01 -0.04 2.03 2.01 1z2dA12 PRO 90 HD2 0.07 0.15 -0.13 -0.04 3.68 3.72 1z2dA12 PRO 90 HD3 0.04 0.04 -0.16 -0.04 3.65 3.54 1z2dA12 MET 91 H 0.03 0.30 0.29 -0.55 8.47 8.55 1z2dA12 MET 91 HA 0.03 -0.03 0.33 -0.75 4.52 4.10 1z2dA12 MET 91 HB2 0.02 0.01 -0.03 -0.04 2.15 2.11 1z2dA12 MET 91 HB3 0.02 -0.06 0.02 -0.04 2.03 1.98 1z2dA12 MET 91 HG2 0.02 -0.04 -0.29 -0.04 2.63 2.28 1z2dA12 MET 91 HG3 0.03 0.10 0.10 -0.04 2.56 2.75 1z2dA12 MET 91 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 1z2dA12 THR 92 H 0.04 0.11 -0.11 -0.55 8.28 7.76 1z2dA12 THR 92 HA 0.06 0.20 0.60 -0.75 4.39 4.49 1z2dA12 THR 92 HB 0.05 0.29 0.04 -0.04 4.32 4.67 1z2dA12 THR 92 HG23 0.07 -0.02 -0.32 -0.04 1.22 0.91 1z2dA12 PRO 93 HA 0.04 0.04 0.46 -0.51 4.44 4.47 1z2dA12 PRO 93 HB2 0.07 -0.04 -0.02 -0.04 2.28 2.24 1z2dA12 PRO 93 HB3 0.03 0.01 0.12 -0.04 2.02 2.14 1z2dA12 PRO 93 HG2 0.03 0.08 0.02 -0.04 2.03 2.12 1z2dA12 PRO 93 HG3 0.03 -0.02 0.01 -0.04 2.03 2.00 1z2dA12 PRO 93 HD2 0.06 0.23 0.07 -0.04 3.68 4.00 1z2dA12 PRO 93 HD3 0.04 0.09 -0.30 -0.04 3.65 3.44 1z2dA12 PRO 94 HA 0.03 0.11 0.29 -0.51 4.44 4.36 1z2dA12 PRO 94 HB2 0.04 0.01 0.02 -0.04 2.28 2.31 1z2dA12 PRO 94 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 1z2dA12 PRO 94 HG2 0.02 0.01 0.08 -0.04 2.03 2.11 1z2dA12 PRO 94 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 1z2dA12 PRO 94 HD2 0.04 0.08 0.19 -0.04 3.68 3.95 1z2dA12 PRO 94 HD3 0.03 0.10 0.22 -0.04 3.65 3.96 1z2dA12 HIS 95 H 0.14 0.01 -0.42 -0.55 8.41 7.59 1z2dA12 HIS 95 HA -0.00 0.02 0.44 -0.75 4.63 4.33 1z2dA12 HIS 95 HB2 -0.00 -0.11 0.04 -0.04 3.26 3.15 1z2dA12 HIS 95 HB3 0.00 0.05 -0.06 -0.04 3.20 3.15 1z2dA12 HIS 95 HD2 0.00 0.18 -0.22 -0.04 6.97 6.89 1z2dA12 HIS 95 HE1 -0.02 -0.05 0.03 -0.04 7.75 7.67 1z2dA12 VAL 96 H 0.06 0.49 -0.62 -0.55 8.24 7.61 1z2dA12 VAL 96 HA -0.01 0.30 0.60 -0.75 4.13 4.26 1z2dA12 VAL 96 HB 0.06 -0.14 0.01 -0.04 2.12 2.00 1z2dA12 VAL 96 HG13 0.06 -0.00 -0.13 -0.04 0.97 0.86 1z2dA12 VAL 96 HG23 0.13 -0.01 -0.23 -0.04 0.95 0.81 1z2dA12 LYS 97 H -0.01 0.62 0.18 -0.55 8.42 8.64 1z2dA12 LYS 97 HA 0.01 0.06 0.64 -0.75 4.32 4.27 1z2dA12 LYS 97 HB2 0.00 -0.07 0.16 -0.04 1.87 1.93 1z2dA12 LYS 97 HB3 -0.00 0.07 0.14 -0.04 1.79 1.96 1z2dA12 LYS 97 HG2 0.04 0.02 0.05 -0.04 1.46 1.53 1z2dA12 LYS 97 HG3 0.05 -0.06 -0.16 -0.04 1.46 1.25 1z2dA12 LYS 97 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.65 1z2dA12 LYS 97 HD3 0.01 0.12 0.01 -0.04 1.68 1.78 1z2dA12 LYS 97 HE2 0.20 -0.09 -0.16 -0.04 2.99 2.91 1z2dA12 LYS 97 HE3 0.17 -0.04 -0.10 -0.04 2.99 2.98 1z2dA12 ARG 98 H -0.03 0.19 0.24 -0.55 8.46 8.30 1z2dA12 ARG 98 HA -0.06 0.27 0.99 -0.75 4.34 4.79 1z2dA12 ARG 98 HB2 -0.01 -0.05 0.01 -0.04 1.90 1.81 1z2dA12 ARG 98 HB3 -0.05 -0.06 0.05 -0.04 1.80 1.71 1z2dA12 ARG 98 HG2 0.04 0.11 -0.20 -0.04 1.67 1.58 1z2dA12 ARG 98 HG3 0.05 0.10 -0.19 -0.04 1.67 1.58 1z2dA12 ARG 98 HD2 0.12 -0.07 -0.08 -0.04 3.22 3.15 1z2dA12 ARG 98 HD3 0.08 0.02 -0.10 -0.04 3.22 3.18 1z2dA12 GLU 99 H -0.25 0.52 0.40 -0.55 8.60 8.73 1z2dA12 GLU 99 HA -0.59 0.14 0.63 -0.75 4.29 3.72 1z2dA12 GLU 99 HB2 -0.06 0.11 -0.14 -0.04 2.09 1.96 1z2dA12 GLU 99 HB3 -0.08 -0.05 -0.01 -0.04 1.99 1.81 1z2dA12 GLU 99 HG2 0.17 -0.00 -0.04 -0.04 2.34 2.43 1z2dA12 GLU 99 HG3 -0.53 -0.04 -0.09 -0.04 2.34 1.64 1z2dA12 HIS 100 H -0.81 0.27 0.17 -0.55 8.41 7.49 1z2dA12 HIS 100 HA -0.19 0.23 0.92 -0.75 4.63 4.84 1z2dA12 HIS 100 HB2 -0.26 -0.00 -0.03 -0.04 3.26 2.93 1z2dA12 HIS 100 HB3 -0.12 0.01 -0.00 -0.04 3.20 3.04 1z2dA12 HIS 100 HD2 -0.14 0.01 -0.06 -0.04 6.97 6.73 1z2dA12 HIS 100 HE1 -0.03 0.07 -0.12 -0.04 7.75 7.63 1z2dA12 TRP 101 H 0.16 0.50 0.15 -0.55 7.97 8.23 1z2dA12 TRP 101 HA 0.06 0.17 0.65 -0.75 4.62 4.75 1z2dA12 TRP 101 HB2 0.36 0.04 0.06 -0.04 3.23 3.65 1z2dA12 TRP 101 HB3 0.17 -0.08 0.16 -0.04 3.23 3.44 1z2dA12 TRP 101 HD1 0.12 -0.05 -0.31 -0.04 7.22 6.94 1z2dA12 TRP 101 HE1 -0.03 0.02 -0.21 -0.04 10.20 9.93 1z2dA12 TRP 101 HE3 0.04 -0.06 0.08 -0.04 7.59 7.60 1z2dA12 TRP 101 HZ2 0.08 0.02 -0.05 -0.04 7.44 7.44 1z2dA12 TRP 101 HZ3 0.03 -0.01 0.02 -0.04 7.13 7.13 1z2dA12 TRP 101 HH2 0.06 0.02 -0.00 -0.04 7.19 7.23 1z2dA12 GLY 102 H 0.05 0.18 0.09 -0.55 8.43 8.21 1z2dA12 GLY 102 HA2 0.07 -0.10 0.89 -0.51 4.01 4.36 1z2dA12 GLY 102 HA3 -0.02 0.07 0.33 -0.51 4.01 3.88 1z2dA12 PHE 103 H 0.30 0.76 0.26 -0.55 8.34 9.10 1z2dA12 PHE 103 HA 0.06 0.06 0.61 -0.75 4.62 4.61 1z2dA12 PHE 103 HB2 0.05 0.00 0.16 -0.04 3.15 3.32 1z2dA12 PHE 103 HB3 0.03 0.02 0.07 -0.04 3.06 3.14 1z2dA12 PHE 103 HD2 0.04 0.10 0.10 -0.04 7.28 7.48 1z2dA12 PHE 103 HE2 -0.26 0.00 -0.05 -0.04 7.38 7.03 1z2dA12 PHE 103 HZ -0.35 0.18 -0.18 -0.04 7.32 6.92 1z2dA12 ASP 104 H 0.12 0.24 0.29 -0.55 8.40 8.51 1z2dA12 ASP 104 HA 0.09 0.00 0.52 -0.75 4.63 4.49 1z2dA12 ASP 104 HB2 0.13 0.07 0.15 -0.04 2.71 3.01 1z2dA12 ASP 104 HB3 0.36 0.03 0.05 -0.04 2.70 3.09 1z2dA12 ASP 105 H 0.00 0.14 0.10 -0.55 8.40 8.09 1z2dA12 ASP 105 HA 0.05 0.10 0.31 -0.75 4.63 4.34 1z2dA12 ASP 105 HB2 -0.00 0.04 0.08 -0.04 2.71 2.79 1z2dA12 ASP 105 HB3 -0.05 0.05 0.03 -0.04 2.70 2.69 1z2dA12 PRO 106 HA 0.13 0.21 0.42 -0.51 4.44 4.69 1z2dA12 PRO 106 HB2 0.22 0.03 -0.09 -0.04 2.28 2.40 1z2dA12 PRO 106 HB3 0.33 0.17 -0.03 -0.04 2.02 2.45 1z2dA12 PRO 106 HG2 -0.07 -0.12 0.10 -0.04 2.03 1.90 1z2dA12 PRO 106 HG3 0.02 0.10 0.03 -0.04 2.03 2.14 1z2dA12 PRO 106 HD2 0.02 -0.07 0.24 -0.04 3.68 3.82 1z2dA12 PRO 106 HD3 0.13 0.39 0.24 -0.04 3.65 4.38 1z2dA12 ALA 107 H -0.03 0.09 -0.02 -0.55 8.40 7.90 1z2dA12 ALA 107 HA 0.06 0.11 0.26 -0.75 4.34 4.02 1z2dA12 ALA 107 HB3 -0.08 0.00 0.02 -0.04 1.41 1.31 1z2dA12 ARG 108 H -0.03 -0.01 -0.46 -0.55 8.46 7.41 1z2dA12 ARG 108 HA -0.01 0.18 0.64 -0.75 4.34 4.39 1z2dA12 ARG 108 HB2 -0.05 -0.07 -0.05 -0.04 1.90 1.69 1z2dA12 ARG 108 HB3 -0.05 0.08 0.07 -0.04 1.80 1.87 1z2dA12 ARG 108 HG2 -0.04 0.04 -0.06 -0.04 1.67 1.57 1z2dA12 ARG 108 HG3 -0.03 0.09 -0.07 -0.04 1.67 1.62 1z2dA12 ARG 108 HD2 -0.05 0.07 -0.15 -0.04 3.22 3.04 1z2dA12 ARG 108 HD3 -0.03 -0.18 -0.53 -0.04 3.22 2.44 1z2dA12 ALA 109 H -0.08 0.29 -0.48 -0.55 8.40 7.59 1z2dA12 ALA 109 HA -0.39 0.04 0.31 -0.75 4.34 3.54 1z2dA12 ALA 109 HB3 -0.49 -0.02 0.14 -0.04 1.41 1.00 1z2dA12 GLN 110 H -0.03 0.01 -0.29 -0.55 8.47 7.62 1z2dA12 GLN 110 HA -0.00 -0.05 0.15 -0.75 4.36 3.70 1z2dA12 GLN 110 HB2 -0.04 0.23 -0.12 -0.04 2.15 2.19 1z2dA12 GLN 110 HB3 -0.01 -0.13 0.10 -0.04 2.02 1.94 1z2dA12 GLN 110 HG2 -0.00 -0.05 -0.04 -0.04 2.40 2.26 1z2dA12 GLN 110 HG3 -0.02 -0.03 -0.27 -0.04 2.39 2.02 1z2dA12 GLN 110 HE21 -0.04 0.54 -0.02 -0.04 6.97 7.40 1z2dA12 GLN 110 HE22 -0.03 -0.07 -0.02 -0.04 7.69 7.53 1z2dA12 GLY 111 H -0.00 0.15 -0.03 -0.55 8.43 8.00 1z2dA12 GLY 111 HA2 0.00 0.07 0.34 -0.51 4.01 3.91 1z2dA12 GLY 111 HA3 0.01 0.18 0.75 -0.51 4.01 4.44 1z2dA12 THR 112 H 0.01 0.38 -0.05 -0.55 8.28 8.07 1z2dA12 THR 112 HA 0.01 0.15 0.36 -0.75 4.39 4.16 1z2dA12 THR 112 HB 0.01 0.27 0.09 -0.04 4.32 4.64 1z2dA12 THR 112 HG23 0.01 -0.04 -0.10 -0.04 1.22 1.06 1z2dA12 GLU 113 H 0.01 0.28 0.14 -0.55 8.60 8.48 1z2dA12 GLU 113 HA 0.02 0.08 0.32 -0.75 4.29 3.96 1z2dA12 GLU 113 HB2 0.02 0.07 0.13 -0.04 2.09 2.27 1z2dA12 GLU 113 HB3 0.01 0.02 0.14 -0.04 1.99 2.12 1z2dA12 GLU 113 HG2 0.01 0.01 -0.18 -0.04 2.34 2.15 1z2dA12 GLU 113 HG3 0.06 -0.02 0.06 -0.04 2.34 2.40 1z2dA12 GLU 114 H 0.01 0.12 -0.17 -0.55 8.60 8.01 1z2dA12 GLU 114 HA 0.06 0.11 0.44 -0.75 4.29 4.15 1z2dA12 GLU 114 HB2 0.03 0.08 0.05 -0.04 2.09 2.21 1z2dA12 GLU 114 HB3 -0.00 0.03 0.07 -0.04 1.99 2.05 1z2dA12 GLU 114 HG2 0.01 -0.12 -0.00 -0.04 2.34 2.18 1z2dA12 GLU 114 HG3 0.02 0.06 -0.16 -0.04 2.34 2.23 1z2dA12 GLU 115 H 0.02 0.14 -0.43 -0.55 8.60 7.79 1z2dA12 GLU 115 HA 0.05 0.11 0.51 -0.75 4.29 4.19 1z2dA12 GLU 115 HB2 0.03 -0.04 0.06 -0.04 2.09 2.10 1z2dA12 GLU 115 HB3 0.02 -0.05 0.11 -0.04 1.99 2.04 1z2dA12 GLU 115 HG2 0.05 0.05 0.06 -0.04 2.34 2.46 1z2dA12 GLU 115 HG3 0.10 0.04 -0.06 -0.04 2.34 2.38 1z2dA12 LYS 116 H -0.02 0.44 -0.11 -0.55 8.42 8.17 1z2dA12 LYS 116 HA -0.04 0.09 0.44 -0.75 4.32 4.05 1z2dA12 LYS 116 HB2 -0.12 0.09 0.16 -0.04 1.87 1.96 1z2dA12 LYS 116 HB3 -0.02 0.02 0.02 -0.04 1.79 1.78 1z2dA12 LYS 116 HG2 0.01 -0.09 -0.04 -0.04 1.46 1.30 1z2dA12 LYS 116 HG3 0.00 0.09 -0.15 -0.04 1.46 1.36 1z2dA12 LYS 116 HD2 0.05 -0.05 -0.10 -0.04 1.69 1.55 1z2dA12 LYS 116 HD3 0.09 -0.00 -0.03 -0.04 1.68 1.69 1z2dA12 LYS 116 HE2 0.28 -0.01 0.02 -0.04 2.99 3.23 1z2dA12 LYS 116 HE3 0.09 -0.16 -0.07 -0.04 2.99 2.80 1z2dA12 TRP 117 H -0.17 0.65 -0.02 -0.55 7.97 7.88 1z2dA12 TRP 117 HA -1.40 -0.02 0.34 -0.75 4.62 2.79 1z2dA12 TRP 117 HB2 -0.29 0.01 0.10 -0.04 3.23 3.01 1z2dA12 TRP 117 HB3 -0.19 0.06 0.13 -0.04 3.23 3.19 1z2dA12 TRP 117 HD1 -0.05 0.04 -0.21 -0.04 7.22 6.97 1z2dA12 TRP 117 HE1 0.02 0.05 -0.05 -0.04 10.20 10.19 1z2dA12 TRP 117 HE3 0.16 -0.04 -0.00 -0.04 7.59 7.66 1z2dA12 TRP 117 HZ2 0.07 0.08 -0.05 -0.04 7.44 7.50 1z2dA12 TRP 117 HZ3 0.25 -0.04 -0.04 -0.04 7.13 7.26 1z2dA12 TRP 117 HH2 0.10 0.05 -0.18 -0.04 7.19 7.12 1z2dA12 ALA 118 H 0.02 0.48 -0.33 -0.55 8.40 8.02 1z2dA12 ALA 118 HA -0.01 0.01 0.41 -0.75 4.34 4.00 1z2dA12 ALA 118 HB3 0.04 0.03 0.14 -0.04 1.41 1.59 1z2dA12 PHE 119 H 0.07 0.57 -0.19 -0.55 8.34 8.24 1z2dA12 PHE 119 HA -0.02 -0.01 0.47 -0.75 4.62 4.31 1z2dA12 PHE 119 HB2 -0.02 0.18 0.21 -0.04 3.15 3.48 1z2dA12 PHE 119 HB3 0.08 0.02 0.16 -0.04 3.06 3.28 1z2dA12 PHE 119 HD2 0.04 -0.03 -0.05 -0.04 7.28 7.20 1z2dA12 PHE 119 HE2 0.03 0.03 -0.13 -0.04 7.38 7.27 1z2dA12 PHE 119 HZ 0.01 -0.04 -0.04 -0.04 7.32 7.22 1z2dA12 PHE 120 H -0.07 0.58 -0.09 -0.55 8.34 8.21 1z2dA12 PHE 120 HA -0.07 -0.10 0.43 -0.75 4.62 4.12 1z2dA12 PHE 120 HB2 -0.86 0.18 0.14 -0.04 3.15 2.56 1z2dA12 PHE 120 HB3 -0.41 -0.06 0.03 -0.04 3.06 2.58 1z2dA12 PHE 120 HD2 -0.37 -0.01 -0.05 -0.04 7.28 6.81 1z2dA12 PHE 120 HE2 0.19 0.07 -0.12 -0.04 7.38 7.48 1z2dA12 PHE 120 HZ 0.11 -0.00 -0.07 -0.04 7.32 7.32 1z2dA12 GLN 121 H -0.31 0.62 -0.09 -0.55 8.47 8.14 1z2dA12 GLN 121 HA -0.12 0.02 0.38 -0.75 4.36 3.88 1z2dA12 GLN 121 HB2 -0.10 0.14 0.19 -0.04 2.15 2.34 1z2dA12 GLN 121 HB3 -0.03 -0.02 0.04 -0.04 2.02 1.97 1z2dA12 GLN 121 HG2 -0.72 0.14 0.05 -0.04 2.40 1.83 1z2dA12 GLN 121 HG3 0.07 -0.03 -0.01 -0.04 2.39 2.38 1z2dA12 GLN 121 HE21 -0.92 -0.07 -0.06 -0.04 6.97 5.89 1z2dA12 GLN 121 HE22 -0.02 0.07 -0.02 -0.04 7.69 7.68 1z2dA12 ARG 122 H -0.11 0.56 -0.10 -0.55 8.46 8.26 1z2dA12 ARG 122 HA -0.10 0.04 0.49 -0.75 4.34 4.02 1z2dA12 ARG 122 HB2 -0.33 0.07 0.20 -0.04 1.90 1.80 1z2dA12 ARG 122 HB3 -0.26 -0.05 -0.00 -0.04 1.80 1.45 1z2dA12 ARG 122 HG2 -0.21 -0.02 0.01 -0.04 1.67 1.41 1z2dA12 ARG 122 HG3 -0.13 -0.02 0.04 -0.04 1.67 1.52 1z2dA12 ARG 122 HD2 -0.09 -0.05 0.02 -0.04 3.22 3.06 1z2dA12 ARG 122 HD3 -0.13 0.05 -0.06 -0.04 3.22 3.04 1z2dA12 VAL 123 H -0.05 0.71 -0.00 -0.55 8.24 8.35 1z2dA12 VAL 123 HA 0.08 -0.01 0.35 -0.75 4.13 3.80 1z2dA12 VAL 123 HB 0.12 0.08 0.19 -0.04 2.12 2.47 1z2dA12 VAL 123 HG13 0.06 -0.04 -0.03 -0.04 0.97 0.92 1z2dA12 VAL 123 HG23 0.22 0.01 0.03 -0.04 0.95 1.17 1z2dA12 ARG 124 H 0.01 0.70 -0.06 -0.55 8.46 8.55 1z2dA12 ARG 124 HA 0.05 -0.04 0.41 -0.75 4.34 4.01 1z2dA12 ARG 124 HB2 0.63 -0.01 0.00 -0.04 1.90 2.48 1z2dA12 ARG 124 HB3 0.13 -0.05 0.06 -0.04 1.80 1.90 1z2dA12 ARG 124 HG2 0.06 0.16 0.16 -0.04 1.67 2.02 1z2dA12 ARG 124 HG3 0.33 0.01 -0.09 -0.04 1.67 1.88 1z2dA12 ARG 124 HD2 0.09 0.03 -0.14 -0.04 3.22 3.16 1z2dA12 ARG 124 HD3 -0.04 -0.10 -0.08 -0.04 3.22 2.96 1z2dA12 ASP 125 H -0.04 0.48 -0.22 -0.55 8.40 8.07 1z2dA12 ASP 125 HA -0.27 0.03 0.36 -0.75 4.63 4.00 1z2dA12 ASP 125 HB2 -0.01 0.07 0.17 -0.04 2.71 2.90 1z2dA12 ASP 125 HB3 -0.09 0.09 0.22 -0.04 2.70 2.88 1z2dA12 GLU 126 H -0.14 0.66 -0.08 -0.55 8.60 8.49 1z2dA12 GLU 126 HA -0.18 0.03 0.40 -0.75 4.29 3.78 1z2dA12 GLU 126 HB2 0.10 0.09 0.12 -0.04 2.09 2.36 1z2dA12 GLU 126 HB3 0.09 -0.06 0.05 -0.04 1.99 2.03 1z2dA12 GLU 126 HG2 -0.10 0.03 0.02 -0.04 2.34 2.25 1z2dA12 GLU 126 HG3 -0.09 -0.03 0.00 -0.04 2.34 2.18 1z2dA12 ILE 127 H -0.39 0.64 -0.07 -0.55 8.25 7.88 1z2dA12 ILE 127 HA -0.80 0.00 0.62 -0.75 4.18 3.25 1z2dA12 ILE 127 HB -0.55 0.19 0.16 -0.04 1.89 1.65 1z2dA12 ILE 127 HG12 -0.52 -0.03 0.04 -0.04 1.49 0.93 1z2dA12 ILE 127 HG13 -0.72 -0.02 0.08 -0.04 1.21 0.51 1z2dA12 ILE 127 HG23 -0.54 0.02 -0.12 -0.04 0.93 0.24 1z2dA12 ILE 127 HD13 -1.57 -0.02 0.03 -0.04 0.88 -0.71 1z2dA12 GLY 128 H -1.24 0.62 -0.14 -0.55 8.43 7.13 1z2dA12 GLY 128 HA2 -0.84 -0.02 0.31 -0.51 4.01 2.95 1z2dA12 GLY 128 HA3 -1.94 0.14 0.34 -0.51 4.01 2.03 1z2dA12 ASN 129 H -0.52 0.68 0.02 -0.55 8.53 8.17 1z2dA12 ASN 129 HA -0.27 0.02 0.39 -0.75 4.76 4.15 1z2dA12 ASN 129 HB2 -0.23 0.06 0.14 -0.04 2.88 2.81 1z2dA12 ASN 129 HB3 -0.18 -0.04 0.03 -0.04 2.79 2.56 1z2dA12 ASN 129 HD21 -0.15 -0.06 -0.06 -0.04 7.03 6.72 1z2dA12 ASN 129 HD22 -0.13 -0.04 -0.13 -0.04 7.74 7.39 1z2dA12 ARG 130 H -0.40 0.48 -0.31 -0.55 8.46 7.67 1z2dA12 ARG 130 HA -0.44 0.00 0.43 -0.75 4.34 3.58 1z2dA12 ARG 130 HB2 -0.51 0.21 0.25 -0.04 1.90 1.81 1z2dA12 ARG 130 HB3 -0.71 -0.00 0.02 -0.04 1.80 1.07 1z2dA12 ARG 130 HG2 -2.13 -0.06 -0.00 -0.04 1.67 -0.57 1z2dA12 ARG 130 HG3 -1.95 -0.02 0.05 -0.04 1.67 -0.30 1z2dA12 ARG 130 HD2 -0.28 0.01 0.03 -0.04 3.22 2.94 1z2dA12 ARG 130 HD3 -0.89 -0.04 0.02 -0.04 3.22 2.28 1z2dA12 LEU 131 H -0.40 0.57 -0.12 -0.55 8.37 7.88 1z2dA12 LEU 131 HA -0.09 0.00 0.35 -0.75 4.35 3.86 1z2dA12 LEU 131 HB2 -0.10 0.10 0.08 -0.04 1.64 1.68 1z2dA12 LEU 131 HB3 0.06 -0.02 -0.04 -0.04 1.64 1.60 1z2dA12 LEU 131 HG -0.33 0.03 0.03 -0.04 1.64 1.32 1z2dA12 LEU 131 HD13 -0.23 -0.05 -0.07 -0.04 0.93 0.55 1z2dA12 LEU 131 HD23 -0.06 -0.02 -0.07 -0.04 0.89 0.70 1z2dA12 LYS 132 H -0.56 0.64 -0.09 -0.55 8.42 7.85 1z2dA12 LYS 132 HA -0.84 0.05 0.51 -0.75 4.32 3.29 1z2dA12 LYS 132 HB2 -0.81 -0.01 0.09 -0.04 1.87 1.10 1z2dA12 LYS 132 HB3 -0.39 0.08 0.20 -0.04 1.79 1.65 1z2dA12 LYS 132 HG2 -0.19 -0.03 -0.07 -0.04 1.46 1.13 1z2dA12 LYS 132 HG3 -0.13 -0.02 -0.01 -0.04 1.46 1.26 1z2dA12 LYS 132 HD2 -0.16 0.00 0.04 -0.04 1.69 1.53 1z2dA12 LYS 132 HD3 -0.13 0.00 -0.24 -0.04 1.68 1.27 1z2dA12 LYS 132 HE2 -0.05 0.00 -0.06 -0.04 2.99 2.84 1z2dA12 LYS 132 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.86 1z2dA12 GLU 133 H -0.22 0.65 -0.08 -0.55 8.60 8.40 1z2dA12 GLU 133 HA -0.07 0.01 0.44 -0.75 4.29 3.92 1z2dA12 GLU 133 HB2 -0.08 0.11 0.20 -0.04 2.09 2.28 1z2dA12 GLU 133 HB3 0.01 -0.05 0.02 -0.04 1.99 1.93 1z2dA12 GLU 133 HG2 -0.05 -0.04 0.04 -0.04 2.34 2.25 1z2dA12 GLU 133 HG3 -0.12 0.13 0.08 -0.04 2.34 2.40 1z2dA12 PHE 134 H 0.07 0.71 -0.05 -0.55 8.34 8.53 1z2dA12 PHE 134 HA 0.07 -0.11 0.31 -0.75 4.62 4.14 1z2dA12 PHE 134 HB2 0.11 -0.03 0.07 -0.04 3.15 3.27 1z2dA12 PHE 134 HB3 -0.06 0.09 0.15 -0.04 3.06 3.20 1z2dA12 PHE 134 HD2 0.05 0.03 -0.10 -0.04 7.28 7.22 1z2dA12 PHE 134 HE2 -0.26 0.02 -0.14 -0.04 7.38 6.97 1z2dA12 PHE 134 HZ 0.35 0.03 -0.15 -0.04 7.32 7.51 1z2dA12 ALA 135 H 0.01 0.49 -0.37 -0.55 8.40 7.98 1z2dA12 ALA 135 HA -0.09 0.03 0.39 -0.75 4.34 3.92 1z2dA12 ALA 135 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 1z2dA12 GLU 136 H -0.07 0.62 0.04 -0.55 8.60 8.64 1z2dA12 GLU 136 HA -0.01 0.05 0.40 -0.75 4.29 3.97 1z2dA12 GLU 136 HB2 -0.05 0.01 0.16 -0.04 2.09 2.17 1z2dA12 GLU 136 HB3 -0.02 -0.07 0.02 -0.04 1.99 1.88 1z2dA12 GLU 136 HG2 -0.06 0.08 0.08 -0.04 2.34 2.39 1z2dA12 GLU 136 HG3 -0.05 -0.10 -0.01 -0.04 2.34 2.15 1z2dA12 THR 137 H -0.04 0.68 -0.00 -0.55 8.28 8.37 1z2dA12 THR 137 HA -0.01 0.08 0.47 -0.75 4.39 4.17 1z2dA12 THR 137 HB 0.01 -0.03 0.01 -0.04 4.32 4.26 1z2dA12 THR 137 HG23 0.00 -0.02 -0.00 -0.04 1.22 1.16 1z2dA12 GLY 138 H -0.11 0.23 -0.36 -0.55 8.43 7.64 1z2dA12 GLY 138 HA2 -0.21 0.12 0.34 -0.51 4.01 3.75 1z2dA12 GLY 138 HA3 -0.07 0.03 0.49 -0.51 4.01 3.96 1z2dA12 LYS 139 H -0.14 0.19 -0.11 -0.55 8.42 7.81 1z2dA12 LYS 139 HA 0.03 0.08 0.03 -0.75 4.32 3.71 1z2dA12 LYS 139 HB2 0.16 -0.01 -0.02 -0.04 1.87 1.96 1z2dA12 LYS 139 HB3 0.33 -0.00 0.01 -0.04 1.79 2.09 1z2dA12 LYS 139 HG2 0.32 -0.05 -0.01 -0.04 1.46 1.67 1z2dA12 LYS 139 HG3 0.14 0.03 0.01 -0.04 1.46 1.60 1z2dA12 LYS 139 HD2 0.10 -0.04 -0.01 -0.04 1.69 1.71 1z2dA12 LYS 139 HD3 0.07 0.06 -0.03 -0.04 1.68 1.75 1z2dA12 LYS 139 HE2 0.10 0.03 -0.10 -0.04 2.99 2.98 1z2dA12 LYS 139 HE3 0.21 -0.05 -0.06 -0.04 2.99 3.06